Chemoinformaics analysis of Benzyl heptanoate


Molecular Weight 220.312 nRot 7
Heavy Atom Molecular Weight 200.152 nRig 7
Exact Molecular Weight 220.146 nRing 1
Solubility: LogS -4.586 nHRing 0
Solubility: LogP 4.236 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 38.3199
nHD 0 BPOL 22.6681
QED 0.517
Synth 1.456
Natural Product Likeliness 0.023
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.018
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.451
MDCK 0.0000233
BBB 0.599
PPB 0.948301
VDSS 0.866
FU 0.0470497
CYP1A2-inh 0.982
CYP1A2-sub 0.362
CYP2c19-inh 0.932
CYP2c19-sub 0.081
CYP2c9-inh 0.778
CYP2c9-sub 0.419
CYP2d6-inh 0.051
CYP2d6-sub 0.079
CYP3a4-inh 0.159
CYP3a4-sub 0.285
CL 10.829
T12 0.819
hERG 0.19
Ames 0.026
ROA 0.077
SkinSen 0.825
Carcinogencity 0.244
EI 0.97
Respiratory 0.087
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.739171